Receptor
PDB id Resolution Class Description Source Keywords
4QNW 1.8 Å EC: 1.3.1.100 CRYSTAL STRUCTURE OF EASA, AN OLD YELLOW ENZYME FROM ASPERGI FUMIGATUS ASPERGILLUS FUMIGATUS ERGOT ALKALOID OLD YELLOW ENZYME ALPHA/BETA BARREL REDUCTOXIDOREDUCTASE
Ref.: STRUCTURE OF AN ASPERGILLUS FUMIGATUS OLD YELLOW EN (EASA) INVOLVED IN ERGOT ALKALOID BIOSYNTHESIS. ACTA CRYSTALLOGR.,SECT.F V. 70 1328 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:406;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:405;
A:402;
A:404;
A:403;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
FMN A:401;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QNW 1.8 Å EC: 1.3.1.100 CRYSTAL STRUCTURE OF EASA, AN OLD YELLOW ENZYME FROM ASPERGI FUMIGATUS ASPERGILLUS FUMIGATUS ERGOT ALKALOID OLD YELLOW ENZYME ALPHA/BETA BARREL REDUCTOXIDOREDUCTASE
Ref.: STRUCTURE OF AN ASPERGILLUS FUMIGATUS OLD YELLOW EN (EASA) INVOLVED IN ERGOT ALKALOID BIOSYNTHESIS. ACTA CRYSTALLOGR.,SECT.F V. 70 1328 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H60 Kd = 20 uM STR C21 H30 O2 CC(=O)[C@H....
2 3P7Y - P7Y C8 H7 N O3 c1ccc(c(c1....
3 1H50 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3P67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3KFT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1VYP Kd = 0.07 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
7 3P74 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1GVQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5LGX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2ABA Kd = 0.7 uM STR C21 H30 O2 CC(=O)[C@H....
11 1VYS Kd = 0.24 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
12 1GVO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 3P81 - P81 C8 H7 N O3 c1cc(ccc1/....
14 5LGZ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 3P62 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3P82 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1GVR - TNL C7 H5 N3 O6 Cc1c(cc(cc....
18 1H63 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1H62 Kd = 17 uM ANB C19 H24 O2 C[C@]12CC[....
20 1GVS - TNF C6 H3 N3 O7 c1c(cc(c(c....
21 1H61 Kd = 13 uM PDN C21 H26 O5 C[C@]12CC(....
22 3P80 - P80 C8 H7 N O3 c1cc(cc(c1....
23 2ABB - IPA C3 H8 O CC(C)O
24 1VYR Kd = 5.4 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
25 1H51 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
27 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 2HS8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 2HS6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 3HGO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2HSA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 3HGS - PHB C7 H6 O3 c1cc(ccc1C....
35 1OYB - HBA C7 H6 O2 c1cc(ccc1C....
36 1OYC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 1BWK - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1OYA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 4M5P - MLA C3 H4 O4 C(C(=O)O)C....
40 4TMB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 4TMC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
44 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
46 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
48 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
51 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
52 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
53 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
54 2Q3R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
55 4JIQ Kd = 0.73 mM 1L5 C9 H9 N O2 C/C(=CN(=O....
56 4JIP - HBA C7 H6 O2 c1cc(ccc1C....
57 4JIC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
58 5N6G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
59 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
60 4RNX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
61 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
62 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
63 4A3U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QNW; Ligand: FMN; Similar sites found: 98
This union binding pocket(no: 1) in the query (biounit: 4qnw.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.03188 0.40351 None
2 1O68 KIV 0.004415 0.44274 1.81818
3 2W9S NDP 0.009092 0.40038 1.86335
4 4N02 FNR 0.000000981 0.56568 1.96078
5 1ME8 RVP 0.00133 0.44852 2.04082
6 2Z6J FMN 0.00001051 0.53008 2.10843
7 2Z6I FMN 0.00001516 0.49927 2.10843
8 2ZRU FMN 0.000001096 0.45882 2.17391
9 2BLE 5GP 0.002336 0.42721 2.17984
10 1VHN FMN 0.000004283 0.57152 2.20126
11 1GTE FMN 0.000006079 0.44041 2.29592
12 1GTE IUR 0.000006079 0.44041 2.29592
13 2RDT 2RD 0.0000008836 0.58059 2.32558
14 2RDT FMN 0.0000005382 0.57913 2.32558
15 5LY2 OGA 0.02742 0.40403 2.3622
16 5O0X FAD 0.004676 0.43157 2.4055
17 2NLI FMN 0.000001072 0.56161 2.44565
18 2NLI LAC 0.002882 0.47567 2.44565
19 4Q4K FMN 0.000004924 0.53818 2.52101
20 2Q8C AKG 0.01856 0.41367 2.55682
21 1DQX BMP 0.004487 0.40545 2.62172
22 3B9Q MLI 0.0139 0.41065 2.64901
23 3EXS 5RP 0.0002288 0.49543 2.71493
24 1AL8 FMN 0.0000002815 0.5582 2.78552
25 1AL8 DHP 0.000000945 0.48732 2.78552
26 4YMZ 13P 0.003623 0.44189 2.78884
27 2YPI PGA 0.001779 0.45204 2.83401
28 1TB3 FMN 0.0000001823 0.60835 2.84091
29 4HKP 16B 0.001839 0.41345 3.20513
30 4HKP TKW 0.004158 0.40859 3.20513
31 4IGH FMN 0.00009993 0.52465 3.22581
32 4IGH 1EA 0.00009993 0.52465 3.22581
33 4IGH ORO 0.00009993 0.52465 3.22581
34 5T52 A2G 0.0231 0.4015 3.30579
35 4WZH FMN 0.00003053 0.46662 3.45821
36 3MI2 PFU 0.0105 0.41875 3.58423
37 2QCD U5P 0.001643 0.41982 3.84615
38 5CSS G3P 0.01352 0.41321 3.9823
39 5TCI MLI 0.01512 0.41789 3.98551
40 4ORM 2V6 0.00006534 0.53255 4.08163
41 4ORM ORO 0.00006534 0.53255 4.08163
42 4ORM FMN 0.00006534 0.53255 4.08163
43 1TV5 FMN 0.00001494 0.46907 4.08163
44 1F76 FMN 0.00001784 0.51436 4.16667
45 1Q6O LG6 0.001142 0.41536 4.16667
46 4CW5 FMN 0.00002097 0.49054 4.33673
47 4EWN 0VR 0.001318 0.44384 4.34783
48 1OVD FMN 0.0000143 0.42405 4.50161
49 1OVD ORO 0.0000143 0.42405 4.50161
50 3B0P FMN 0.0000000005017 0.73512 4.59184
51 4AF0 IMP 0.001303 0.42974 4.84694
52 1RZM E4P 0.01417 0.42437 5.02959
53 4A91 GLU 0.03444 0.40781 5.03356
54 1OFD FMN 0.0000008549 0.58859 5.10204
55 1OFD AKG 0.0000007672 0.58707 5.10204
56 1OX5 1PR 0.0003203 0.41594 5.10204
57 4BWL MN9 0.01887 0.41122 5.26316
58 2WPB ZZI 0.02549 0.40345 5.26316
59 1R6D NAD 0.01072 0.4222 5.34125
60 1R6D DAU 0.01966 0.40916 5.34125
61 5EYW PGA 0.007262 0.42677 5.62249
62 2Y88 2ER 0.002744 0.43338 5.7377
63 3NZ1 3NY 0.006535 0.44101 5.74713
64 2GJN FMN 0.000009859 0.48561 5.79268
65 2GJN NIS 0.00001184 0.46976 5.79268
66 5A5W GUO 0.00199 0.44411 5.92885
67 2F6U CIT 0.003148 0.45028 5.98291
68 1KBJ FMN 0.0000001858 0.59881 6.12245
69 1KBI PYR 0.0000002583 0.5951 6.12245
70 3VKC FPQ 0.00579 0.40082 6.29371
71 2C6Q IMP 0.001733 0.40574 7.12251
72 4XP7 FNR 0.000000004983 0.63431 7.22543
73 3QH2 3NM 0.0003294 0.40231 7.23982
74 1EP2 FMN 0.000007273 0.47492 7.27969
75 1EP2 ORO 0.00001154 0.43367 7.27969
76 4I9A NCN 0.0009749 0.4453 7.29167
77 3BW2 FMN 0.000005811 0.46925 7.31707
78 3W9Z FMN 0.0000001553 0.57634 7.45342
79 1P4C FMN 0.0000009639 0.57894 7.63158
80 4UTU LRY 0.001468 0.44624 8.73362
81 4UTW RFW 0.002013 0.43548 8.73362
82 3MJY IJZ 0.00001886 0.52435 8.95954
83 3MJY FMN 0.00001886 0.52435 8.95954
84 3OIX FMN 0.0001666 0.46922 9.85507
85 4NAE 1GP 0.00102 0.48052 10.6667
86 2B4G FMN 0.00002308 0.51157 11.3565
87 2FLI DX5 0.004012 0.40748 11.8182
88 3C3N FMN 0.00006191 0.41006 12.1795
89 1X1Z BMP 0.004553 0.43547 16.6667
90 1PS9 FMN 0.00000009556 0.60309 28.5714
91 5OCS FMN 0.0000000002215 0.72963 29.6496
92 3HF3 FMN 0.000000001189 0.68295 30.9456
93 1Z42 FMN 0.0000000007603 0.74977 31.9527
94 1Z44 FMN 0.0000000005175 0.74578 31.9527
95 1Z48 FMN 0.0000000003376 0.65363 31.9527
96 1Z41 FMN 0.0000000003872 0.65122 31.9527
97 3KRU FMN 0.000000000483 0.72526 38.1924
98 1DJN FMN 0.0000003839 0.58041 38.7755
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